1-[6-(2-cyclohexa-1,3-dien-1-yl-5-phenylpyrrol-1-yl)-9,10-bis(3,4,5-trimethylphenyl)anthracen-2-yl]-2,5-diphenylpyrrole

C64H54N2 — CID 89144306

IUPAC1-[6-(2-cyclohexa-1,3-dien-1-yl-5-phenylpyrrol-1-yl)-9,10-bis(3,4,5-trimethylphenyl)anthracen-2-yl]-2,5-diphenylpyrrole
SMILESCc1cc(-c2c3ccc(-n4c(-c5ccccc5)ccc4-c4ccccc4)cc3c(-c3cc(C)c(C)c(C)c3)c3ccc(-n4c(C5=CC=CCC5)ccc4-c4ccccc4)cc23)cc(C)c1C
InChIInChI=1S/C64H54N2/c1-41-35-51(36-42(2)45(41)5)63-55-29-27-54(66-61(49-23-15-9-16-24-49)33-34-62(66)50-25-17-10-18-26-50)40-58(55)64(52-37-43(3)46(6)44(4)38-52)56-30-28-53(39-57(56)63)65-59(47-19-11-7-12-20-47)31-32-60(65)48-21-13-8-14-22-48/h7-17,19-25,27-40H,18,26H2,1-6H3
InChIKeyCHFATPMVBOLKKI-UHFFFAOYSA-N
MW851.15 g/mol
LogP17.49
Rot. Bonds8

About 1-[6-(2-cyclohexa-1,3-dien-1-yl-5-phenylpyrrol-1-yl)-9,10-bis(3,4,5-trimethylphenyl)anthracen-2-yl]-2,5-diphenylpyrrole

1-[6-(2-cyclohexa-1,3-dien-1-yl-5-phenylpyrrol-1-yl)-9,10-bis(3,4,5-trimethylphenyl)anthracen-2-yl]-2,5-diphenylpyrrole (PubChem CID 89144306) has the molecular formula C64H54N2 and a molecular weight of 851.15 g/mol. Its IUPAC name is 1-[6-(2-cyclohexa-1,3-dien-1-yl-5-phenylpyrrol-1-yl)-9,10-bis(3,4,5-trimethylphenyl)anthracen-2-yl]-2,5-diphenylpyrrole.

Molecular Properties

Compound Name1-[6-(2-cyclohexa-1,3-dien-1-yl-5-phenylpyrrol-1-yl)-9,10-bis(3,4,5-trimethylphenyl)anthracen-2-yl]-2,5-diphenylpyrrole
PubChem CID89144306
Molecular FormulaC64H54N2
Molecular Weight851.15 g/mol
Exact Mass850.43
IUPAC Name1-[6-(2-cyclohexa-1,3-dien-1-yl-5-phenylpyrrol-1-yl)-9,10-bis(3,4,5-trimethylphenyl)anthracen-2-yl]-2,5-diphenylpyrrole
SMILESCc1cc(-c2c3ccc(-n4c(-c5ccccc5)ccc4-c4ccccc4)cc3c(-c3cc(C)c(C)c(C)c3)c3ccc(-n4c(C5=CC=CCC5)ccc4-c4ccccc4)cc23)cc(C)c1C
InChIInChI=1S/C64H54N2/c1-41-35-51(36-42(2)45(41)5)63-55-29-27-54(66-61(49-23-15-9-16-24-49)33-34-62(66)50-25-17-10-18-26-50)40-58(55)64(52-37-43(3)46(6)44(4)38-52)56-30-28-53(39-57(56)63)65-59(47-19-11-7-12-20-47)31-32-60(65)48-21-13-8-14-22-48/h7-17,19-25,27-40H,18,26H2,1-6H3
InChIKeyCHFATPMVBOLKKI-UHFFFAOYSA-N
XLogP17.49
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.15
LogP ≤ 517.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

CID 174020028
CID 174020028
5-(9-cyclohexa-1,3-dien-1-yl-10-phenylanthracen-2-yl)-4-methyl-1,2-diphenylbenzimidazole
CID 143119491
3-carbazol-9-yl-9-[3-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-4-phenylphenyl]carbazole
CID 168762802
4-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)-N-[4-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline
CID 154935369
2-(3-carbazol-9-ylcarbazol-9-yl)-9-(2-cyclohexa-1,3-dien-1-yl-6-phenylphenyl)carbazole
CID 170375447
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
2-cyclohexa-1,3-dien-1-yl-5-[3-[2,6-dimethyl-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene
CID 89360166
9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenyl-10-(4-phenylphenyl)anthracene-2,6-diamine
CID 59766421
1-[6-(2-cyclohexa-2,4-dien-1-yl-5-phenylpyrrol-1-yl)-9-(6-methylcyclohexa-1,3-dien-1-yl)-10-phenylanthracen-2-yl]-2,5-diphenylpyrrole
CID 89144239
2-cyclohexa-2,4-dien-1-yl-5-phenyl-1-[10-phenyl-9-(4-phenylphenyl)anthracen-2-yl]pyrrole
CID 89144491
6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene
CID 164763728
9-[6-(1,2-dihydrocarbazol-9-yl)-9,10-diphenylanthracen-2-yl]carbazole
CID 89110822

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-cyclohexa-1,3-dien-1-yl-5-phenylpyrrol-1-yl)-9,10-bis(3,4,5-trimethylphenyl)anthracen-2-yl]-2,5-diphenylpyrrole?
The IUPAC name of 1-[6-(2-cyclohexa-1,3-dien-1-yl-5-phenylpyrrol-1-yl)-9,10-bis(3,4,5-trimethylphenyl)anthracen-2-yl]-2,5-diphenylpyrrole (CID 89144306) is 1-[6-(2-cyclohexa-1,3-dien-1-yl-5-phenylpyrrol-1-yl)-9,10-bis(3,4,5-trimethylphenyl)anthracen-2-yl]-2,5-diphenylpyrrole.
What is the SMILES notation for 1-[6-(2-cyclohexa-1,3-dien-1-yl-5-phenylpyrrol-1-yl)-9,10-bis(3,4,5-trimethylphenyl)anthracen-2-yl]-2,5-diphenylpyrrole?
The canonical SMILES for 1-[6-(2-cyclohexa-1,3-dien-1-yl-5-phenylpyrrol-1-yl)-9,10-bis(3,4,5-trimethylphenyl)anthracen-2-yl]-2,5-diphenylpyrrole is Cc1cc(-c2c3ccc(-n4c(-c5ccccc5)ccc4-c4ccccc4)cc3c(-c3cc(C)c(C)c(C)c3)c3ccc(-n4c(C5=CC=CCC5)ccc4-c4ccccc4)cc23)cc(C)c1C.
What is the InChIKey of 1-[6-(2-cyclohexa-1,3-dien-1-yl-5-phenylpyrrol-1-yl)-9,10-bis(3,4,5-trimethylphenyl)anthracen-2-yl]-2,5-diphenylpyrrole?
The InChIKey is CHFATPMVBOLKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H54N2/c1-41-35-51(36-42(2)45(41)5)63-55-29-27-54(66-61(49-23-15-9-16-24-49)33-34-62(66)50-25-17-10-18-26-50)40-58(55)64(52-37-43(3)46(6)44(4)38-52)56-30-28-53(39-57(56)63)65-59(47-19-11-7-12-20-47)31-32-60(65)48-21-13-8-14-22-48/h7-17,19-25,27-40H,18,26H2,1-6H3.
What are the key properties of 1-[6-(2-cyclohexa-1,3-dien-1-yl-5-phenylpyrrol-1-yl)-9,10-bis(3,4,5-trimethylphenyl)anthracen-2-yl]-2,5-diphenylpyrrole?
1-[6-(2-cyclohexa-1,3-dien-1-yl-5-phenylpyrrol-1-yl)-9,10-bis(3,4,5-trimethylphenyl)anthracen-2-yl]-2,5-diphenylpyrrole has a molecular weight of 851.15 g/mol, XLogP of 17.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-cyclohexa-1,3-dien-1-yl-5-phenylpyrrol-1-yl)-9,10-bis(3,4,5-trimethylphenyl)anthracen-2-yl]-2,5-diphenylpyrrole is sourced from PubChem (CID 89144306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).